3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride

C45H36Cl3N7O2 — CID 135492943

IUPAC3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(=O)O)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C45H33N7O2.3ClH/c1-50-21-15-28(16-22-50)41-33-7-9-35(46-33)42(29-17-23-51(2)24-18-29)37-11-13-39(48-37)44(31-5-4-6-32(27-31)45(53)54)40-14-12-38(49-40)43(36-10-8-34(41)47-36)30-19-25-52(3)26-20-30;;;/h4-27H,1-3H3;3*1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyIAGLCMQMFZSTTO-NBICUONBSA-N
MW813.19 g/mol
LogP-1.49
Rot. Bonds5

About 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride

3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride (PubChem CID 135492943) has the molecular formula C45H36Cl3N7O2 and a molecular weight of 813.19 g/mol. Its IUPAC name is 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride.

Molecular Properties

Compound Name3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride
PubChem CID135492943
Molecular FormulaC45H36Cl3N7O2
Molecular Weight813.19 g/mol
Exact Mass811.20
IUPAC Name3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(=O)O)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C45H33N7O2.3ClH/c1-50-21-15-28(16-22-50)41-33-7-9-35(46-33)42(29-17-23-51(2)24-18-29)37-11-13-39(48-37)44(31-5-4-6-32(27-31)45(53)54)40-14-12-38(49-40)43(36-10-8-34(41)47-36)30-19-25-52(3)26-20-30;;;/h4-27H,1-3H3;3*1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyIAGLCMQMFZSTTO-NBICUONBSA-N
XLogP-1.49
TPSA106.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.19
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride?
The IUPAC name of 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride (CID 135492943) is 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride.
What is the SMILES notation for 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride?
The canonical SMILES for 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(=O)O)c4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride?
The InChIKey is IAGLCMQMFZSTTO-NBICUONBSA-N. The full InChI is InChI=1S/C45H33N7O2.3ClH/c1-50-21-15-28(16-22-50)41-33-7-9-35(46-33)42(29-17-23-51(2)24-18-29)37-11-13-39(48-37)44(31-5-4-6-32(27-31)45(53)54)40-14-12-38(49-40)43(36-10-8-34(41)47-36)30-19-25-52(3)26-20-30;;;/h4-27H,1-3H3;3*1H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.
What are the key properties of 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride?
3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride has a molecular weight of 813.19 g/mol, XLogP of -1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid trichloride is sourced from PubChem (CID 135492943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).